2-[(4-bromophenyl)methylsulfanyl]-N-[2-(morpholine-4-carbonyl)phenyl]acetamide

C20H21BrN2O3S — CID 2969996

IUPAC2-[(4-bromophenyl)methylsulfanyl]-N-[2-(morpholine-4-carbonyl)phenyl]acetamide
SMILESO=C(CSCc1ccc(Br)cc1)Nc1ccccc1C(=O)N1CCOCC1
InChIInChI=1S/C20H21BrN2O3S/c21-16-7-5-15(6-8-16)13-27-14-19(24)22-18-4-2-1-3-17(18)20(25)23-9-11-26-12-10-23/h1-8H,9-14H2,(H,22,24)
InChIKeyWFNGHWRGBPTGQL-UHFFFAOYSA-N
MW449.37 g/mol
LogP3.79
Rot. Bonds6

About 2-[(4-bromophenyl)methylsulfanyl]-N-[2-(morpholine-4-carbonyl)phenyl]acetamide

2-[(4-bromophenyl)methylsulfanyl]-N-[2-(morpholine-4-carbonyl)phenyl]acetamide (PubChem CID 2969996) has the molecular formula C20H21BrN2O3S and a molecular weight of 449.37 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-N-[2-(morpholine-4-carbonyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-N-[2-(morpholine-4-carbonyl)phenyl]acetamide
PubChem CID2969996
Molecular FormulaC20H21BrN2O3S
Molecular Weight449.37 g/mol
Exact Mass448.05
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-N-[2-(morpholine-4-carbonyl)phenyl]acetamide
SMILESO=C(CSCc1ccc(Br)cc1)Nc1ccccc1C(=O)N1CCOCC1
InChIInChI=1S/C20H21BrN2O3S/c21-16-7-5-15(6-8-16)13-27-14-19(24)22-18-4-2-1-3-17(18)20(25)23-9-11-26-12-10-23/h1-8H,9-14H2,(H,22,24)
InChIKeyWFNGHWRGBPTGQL-UHFFFAOYSA-N
XLogP3.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.37
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-N-[2-(morpholine-4-carbonyl)phenyl]acetamide?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-N-[2-(morpholine-4-carbonyl)phenyl]acetamide (CID 2969996) is 2-[(4-bromophenyl)methylsulfanyl]-N-[2-(morpholine-4-carbonyl)phenyl]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-N-[2-(morpholine-4-carbonyl)phenyl]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-N-[2-(morpholine-4-carbonyl)phenyl]acetamide is O=C(CSCc1ccc(Br)cc1)Nc1ccccc1C(=O)N1CCOCC1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-N-[2-(morpholine-4-carbonyl)phenyl]acetamide?
The InChIKey is WFNGHWRGBPTGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3S/c21-16-7-5-15(6-8-16)13-27-14-19(24)22-18-4-2-1-3-17(18)20(25)23-9-11-26-12-10-23/h1-8H,9-14H2,(H,22,24).
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-N-[2-(morpholine-4-carbonyl)phenyl]acetamide?
2-[(4-bromophenyl)methylsulfanyl]-N-[2-(morpholine-4-carbonyl)phenyl]acetamide has a molecular weight of 449.37 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-N-[2-(morpholine-4-carbonyl)phenyl]acetamide is sourced from PubChem (CID 2969996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).